ethyl 1-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 7476
• 分子式: C13H10F4N2O2
• 平均质量: 302.2243128
• 单一同位素质量: 302.06784045
• SMILES: c1nn(c(c1C(=O)OCC)C(F)(F)F)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)c1cnn(c1C(F)(F)F)c1ccc(cc1)F
• InChI: InChI=1S/C13H10F4N2O2/c1-2-21-12(20)10-7-18-19(11(10)13(15,16)17)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3
• InChIKey: WTDWKMYSOQGLIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
• 别名: Ethyl 2-(4-fluorophenyl)-3-(trifluoromethyl)-pyrazole-4-carboxylate; Ethyl 2-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate 95%

登记号

• CAS号: 175137-38-9
• MDL号: MFCD00173869
• PubChem SID: 160970783
• PubChem CID: 2737186

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3598998
• LogD (pH = 7.4): 3.3599007
• Log P: 3.3599007
• 摩尔折射率: 67.2612 cm^3
• 极化性: 24.66278 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 140-142°C/0.2mm

安全信息

• 保存注意事项: Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95+%